BMS-986166   Click here for help

GtoPdb Ligand ID: 11493

Synonyms: BMS986166 | compound 14a [PMID: 30785748]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BMS-986166 is a SIP1R biased agonist [2]. It is proposed for immunomodulatory potential in autoimmune diseases. The active entity is the phosphate metabolite BMS-986166-P, but we show the parent molecule here.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 55.48
Molecular weight 379.25
XLogP 5.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC[C@@]1(N)CC[C@@H](C1)c1ccc2c(c1)CC[C@H](C2)CCc1ccccc1OC
Isomeric SMILES OC[C@@]1(N)CC[C@@H](C1)c1ccc2c(c1)CC[C@H](C2)CCc1ccccc1OC
InChI InChI=1S/C25H33NO2/c1-28-24-5-3-2-4-19(24)8-6-18-7-9-21-15-22(11-10-20(21)14-18)23-12-13-25(26,16-23)17-27/h2-5,10-11,15,18,23,27H,6-9,12-14,16-17,26H2,1H3/t18-,23+,25-/m1/s1
InChI Key QCMHGCDOZLWPOT-FMNCTDSISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
Synonyms Click here for help
BMS986166 | compound 14a [PMID: 30785748]
Database Links Click here for help
GtoPdb PubChem SID 440816861
PubChem CID 118877516
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